N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 848709
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)4-8-21-9-7-19-16(23)13(21)10-15(22)20(3)11-14-17-5-6-18-14/h4-6,13H,7-11H2,1-3H3,(H,17,18)(H,19,23)
• InChIKey: GJVFOUWHKUCPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.596381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2061837
• LogD (pH = 7.4): -0.5625134
• Log P: -0.47886124
• 摩尔折射率: 88.9801 cm^3
• 极化性: 34.06926 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.07
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6